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HIV-1 protease has been an important drug target for the antiretroviral treatment of HIV infection over the years. Molecular dynamics simulations have been carried out to investigate the binding of six inhibitors to HIV-1 protease. The binding free energy of each complex was computed using the Molecular Mechanics Poisson–Boltzmann Surface Area (MM-PB/SA) method. Our computations suggest that the fluoro-substitutions...
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